CID 5383038

31145-08-1

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C#N

InChI

InChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+

InChIKey

YZJNQXWSVRISBC-DUXPYHPUSA-N

Compound name

(E)-3-(3-nitrophenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 174.04292 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	175.05020	137.9
[M+Na]+	197.03214	150.8
[M+NH4]+	192.07674	142.7
[M+K]+	213.00608	143.3
[M-H]-	173.03564	133.8
[M+Na-2H]-	195.01759	142.0
[M]+	174.04237	137.6
[M]-	174.04347	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe